2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one

C20H22N4O2 — CID 126929267

About 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one

2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one (PubChem CID 126929267) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
• PubChem CID: 126929267
• Molecular Formula: C20H22N4O2
• Molecular Weight: 350.42 g/mol
• Exact Mass: 350.17
• IUPAC Name: 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
• SMILES: O=C(C1CC=CCC1)N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1
• InChI: InChI=1S/C20H22N4O2/c25-19-9-8-18(17-7-4-10-21-11-17)22-24(19)14-15-12-23(13-15)20(26)16-5-2-1-3-6-16/h1-2,4,7-11,15-16H,3,5-6,12-14H2
• InChIKey: LUAXTEKMPWHXCU-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.42
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

The IUPAC name of 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one (CID 126929267) is 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one.

What is the SMILES notation for 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

The canonical SMILES for 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one is O=C(C1CC=CCC1)N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1.

What is the InChIKey of 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

The InChIKey is LUAXTEKMPWHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-19-9-8-18(17-7-4-10-21-11-17)22-24(19)14-15-12-23(13-15)20(26)16-5-2-1-3-6-16/h1-2,4,7-11,15-16H,3,5-6,12-14H2.

What are the key properties of 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one?

2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one has a molecular weight of 350.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(cyclohex-3-ene-1-carbonyl)azetidin-3-yl]methyl]-6-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 126929267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).